CID 15256966

128486-09-9

Structural Information

Molecular Formula
C10H9ClO2
SMILES
CC(=O)CC(=O)C1=CC(=CC=C1)Cl
InChI
InChI=1S/C10H9ClO2/c1-7(12)5-10(13)8-3-2-4-9(11)6-8/h2-4,6H,5H2,1H3
InChIKey
NAVKHJDRCGTULV-UHFFFAOYSA-N
Compound name
1-(3-chlorophenyl)butane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

71
Patents

196.02911 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.03639 137.2
[M+Na]+ 219.01833 146.0
[M-H]- 195.02183 141.1
[M+NH4]+ 214.06293 157.5
[M+K]+ 234.99227 142.6
[M+H-H2O]+ 179.02637 132.7
[M+HCOO]- 241.02731 155.9
[M+CH3COO]- 255.04296 183.3
[M+Na-2H]- 217.00378 141.5
[M]+ 196.02856 140.2
[M]- 196.02966 140.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe